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Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales

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Scientific Modeling and Simulation SMNS

Abstract

What do nanoscopic biomolecular complexes between the cells that line our blood vessels have in common with the microscopic silicate glass fiber optics that line our communication highways, or with the macroscopic steel rails that line our bridges? To be sure, these are diverse materials which have been developed and studied for years by distinct experimental and computational research communities. However, the macroscopic functional properties of each of these structurally complex materials pivots on a strong yet poorly understood interplay between applied mechanical states and local chemical reaction kinetics. As is the case for many multiscale material phenomena, this chemomechanical coupling can be abstracted through computational modeling and simulation to identify key unit processes of mechanically altered chemical reactions. In the modeling community, challenges in predicting the kinetics of such structurally complex materials are often attributed to the so-called rough energy landscape, though rigorous connection between this simple picture and observable properties is possible for only the simplest of structures and transition states. By recognizing the common effects of mechanical force on rare atomistic events ranging from molecular unbinding to hydrolytic atomic bond rupture, we can develop perspectives and tools to address the challenges of predicting macroscopic kinetic consequences in complex materials characterized by rough energy landscapes. Here, we discuss the effects of mechanical force on chemical reactivity for specific complex materials of interest, and indicate how such validated computational analysis can enable predictive design of complex materials in reactive environments.

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  1. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, MA, 02139, USA

    Krystyn J. Van Vliet

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Van Vliet, K.J. Chemomechanics of complex materials: challenges and opportunities in predictive kinetic timescales. Sci Model Simul 15, 67–80 (2008). https://doi.org/10.1007/s10820-008-9111-3

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